(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,3-difluorophenyl)methyl]propanoic acid

• ChemBase编号: 809961
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: C(=O)([C@@H](Cc1c(c(ccc1)F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1cccc(c1F)F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-8-10(13(19)20)7-9-5-4-6-11(16)12(9)17/h4-6,10H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: SYBNWACGAPAHGD-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,3-difluorophenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,3-difluorophenyl)methyl]propanoic acid
• 别名: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,3-DIFLUORO-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.117842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5916713
• LogD (pH = 7.4): -0.099240996
• Log P: 2.9883974
• 摩尔折射率: 75.2791 cm^3
• 极化性: 28.84283 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%